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	hartrees
Energy at 0K	-232.090127
Energy at 298.15K	-232.093958
HF Energy	-232.090127
Nuclear repulsion energy	175.410320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3043	3031	0.00
2	A_g	3022	3010	0.00
3	A_g	1948	1940	0.00
4	A_g	1453	1447	0.00
5	A_g	1359	1353	0.00
6	A_g	1136	1132	0.00
7	A_g	1002	998	0.00
8	A_g	840	837	0.00
9	A_g	521	519	0.00
10	A_g	226	226	0.00
11	A_u	3083	3070	12.34
12	A_u	985	981	0.30
13	A_u	898	895	34.91
14	A_u	475	473	2.85
15	A_u	339	338	10.78
16	A_u	85	84	0.55
17	B_g	3082	3070	0.00
18	B_g	987	983	0.00
19	B_g	861	857	0.00
20	B_g	656	654	0.00
21	B_g	302	301	0.00
22	B_u	3053	3041	9.47
23	B_u	3022	3010	39.43
24	B_u	1980	1972	96.41
25	B_u	1419	1413	0.36
26	B_u	1239	1234	12.72
27	B_u	1078	1074	3.63
28	B_u	841	837	97.56
29	B_u	532	530	27.15
30	B_u	121	121	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.325	0.661	0.000
C2	0.325	-0.661	0.000
C3	0.325	1.812	0.000
C4	-0.325	-1.812	0.000
C5	0.971	2.951	0.000
C6	-0.971	-2.951	0.000
H7	-1.419	0.671	0.000
H8	1.419	-0.671	0.000
H9	1.254	3.452	0.930
H10	1.254	3.452	-0.930
H11	-1.254	-3.452	0.930
H12	-1.254	-3.452	-0.930

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4731	1.3217	2.4726	2.6314	3.6692	1.0945	2.1952	3.3391	3.3391	4.3181	4.3181
C2	1.4731		2.4726	1.3217	3.6692	2.6314	2.1952	1.0945	4.3181	4.3181	3.3391	3.3391
C3	1.3217	2.4726		3.6812	1.3098	4.9359	2.0841	2.7136	2.1023	2.1023	5.5737	5.5737
C4	2.4726	1.3217	3.6812		4.9359	1.3098	2.7136	2.0841	5.5737	5.5737	2.1023	2.1023
C5	2.6314	3.6692	1.3098	4.9359		6.2133	3.3033	3.6501	1.0940	1.0940	6.8423	6.8423
C6	3.6692	2.6314	4.9359	1.3098	6.2133		3.6501	3.3033	6.8423	6.8423	1.0940	1.0940
H7	1.0945	2.1952	2.0841	2.7136	3.3033	3.6501		3.1406	3.9679	3.9679	4.2306	4.2306
H8	2.1952	1.0945	2.7136	2.0841	3.6501	3.3033	3.1406		4.2306	4.2306	3.9679	3.9679
H9	3.3391	4.3181	2.1023	5.5737	1.0940	6.8423	3.9679	4.2306		1.8608	7.3457	7.5777
H10	3.3391	4.3181	2.1023	5.5737	1.0940	6.8423	3.9679	4.2306	1.8608		7.5777	7.3457
H11	4.3181	3.3391	5.5737	2.1023	6.8423	1.0940	4.2306	3.9679	7.3457	7.5777		1.8608
H12	4.3181	3.3391	5.5737	2.1023	6.8423	1.0940	4.2306	3.9679	7.5777	7.3457	1.8608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.349	C1	C2	H8	116.739
C1	C3	C5	179.901	C2	C1	C3	124.349
C2	C1	H7	116.739	C2	C4	C6	179.901
C3	C1	H7	118.912	C3	C5	H9	121.734
C3	C5	H10	121.734	C4	C2	H8	118.912
C4	C6	H11	121.734	C4	C6	H12	121.734
H9	C5	H10	116.532	H11	C6	H12	116.532

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)

using model chemistry: BLYP/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.131
2	C	-0.131
3	C	0.019
4	C	0.019
5	C	-0.246
6	C	-0.246
7	H	0.113
8	H	0.113
9	H	0.122
10	H	0.122
11	H	0.122
12	H	0.122

	x	y	z
x	8.748	6.142	0.000
y	6.142	21.417	0.000
z	0.000	0.000	5.669

<r²>	246.858
(<r²>)^1/2	15.712

All results from a given calculation for C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)